1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C22H26ClN3O3 — CID 112829415

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 112829415) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
• PubChem CID: 112829415
• Molecular Formula: C22H26ClN3O3
• Molecular Weight: 415.92 g/mol
• Exact Mass: 415.17
• IUPAC Name: 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
• SMILES: O=C(NCc1ccc(CN2CCCC2)cc1)NCc1cc(Cl)c2c(c1)OCCO2
• InChI: InChI=1S/C22H26ClN3O3/c23-19-11-18(12-20-21(19)29-10-9-28-20)14-25-22(27)24-13-16-3-5-17(6-4-16)15-26-7-1-2-8-26/h3-6,11-12H,1-2,7-10,13-15H2,(H2,24,25,27)
• InChIKey: NDMPYCNXUXHFHH-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.92
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?

The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 112829415) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?

The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccc(CN2CCCC2)cc1)NCc1cc(Cl)c2c(c1)OCCO2.

What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?

The InChIKey is NDMPYCNXUXHFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c23-19-11-18(12-20-21(19)29-10-9-28-20)14-25-22(27)24-13-16-3-5-17(6-4-16)15-26-7-1-2-8-26/h3-6,11-12H,1-2,7-10,13-15H2,(H2,24,25,27).

What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 415.92 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 112829415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).